REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jre_1_B DATA FIRST_RESID 11 DATA SEQUENCE ATNLLYTRND VSDSEKKATV ELLNRQVIQF IDLSLITKQA HWNMRGANFI DATA SEQUENCE AVHEMLDGFR TALICHLATM AERAVQLGGV ALGTTQVINS KTPLKSYPLD DATA SEQUENCE IHNVQDHLKE LADRYAIVAN DVRKAIGEAK DDDTADILTA ASRDLDKFLW DATA SEQUENCE FIESNIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.588 177.584 0.006 0.000 1.274 11 A CA 0.000 52.040 52.037 0.005 0.000 0.836 11 A CB 0.000 19.003 19.000 0.005 0.000 0.831 12 T N 2.681 117.239 114.554 0.006 0.000 3.162 12 T HA 0.184 4.529 4.350 -0.009 0.000 0.264 12 T C 0.193 174.898 174.700 0.007 0.000 0.959 12 T CA 0.088 62.191 62.100 0.006 0.000 1.118 12 T CB -0.966 67.905 68.868 0.005 0.000 0.979 12 T HN 0.479 nan 8.240 nan 0.000 0.679 13 N N 2.381 121.087 118.700 0.010 0.000 2.326 13 N HA 0.217 4.951 4.740 -0.009 0.000 0.239 13 N C 0.015 175.534 175.510 0.015 0.000 1.301 13 N CA -0.653 52.405 53.050 0.013 0.000 0.909 13 N CB 0.526 39.022 38.487 0.016 0.000 1.156 13 N HN 0.387 nan 8.380 nan 0.000 0.462 14 L N 1.667 122.901 121.223 0.018 0.000 2.456 14 L HA 0.246 4.580 4.340 -0.009 0.000 0.257 14 L C 0.154 177.043 176.870 0.032 0.000 1.162 14 L CA -0.677 54.174 54.840 0.018 0.000 0.808 14 L CB 0.472 42.541 42.059 0.016 0.000 1.136 14 L HN 0.401 nan 8.230 nan 0.000 0.466 15 L N 0.634 121.873 121.223 0.026 0.000 2.375 15 L HA 0.276 4.611 4.340 -0.009 0.000 0.268 15 L C -0.243 176.664 176.870 0.062 0.000 1.058 15 L CA -0.343 54.524 54.840 0.045 0.000 0.803 15 L CB 0.942 43.014 42.059 0.021 0.000 1.212 15 L HN 0.427 nan 8.230 nan 0.000 0.451 16 Y N 1.227 121.524 120.300 -0.004 0.000 2.359 16 Y HA 0.354 4.901 4.550 -0.005 0.000 0.330 16 Y C 0.203 176.101 175.900 -0.004 0.000 1.143 16 Y CA 0.198 58.295 58.100 -0.004 0.000 1.318 16 Y CB 0.937 39.395 38.460 -0.003 0.000 1.234 16 Y HN 0.623 nan 8.280 nan 0.000 0.522 17 T N 6.046 119.970 114.554 -1.049 0.000 3.012 17 T HA 0.320 4.664 4.350 -0.009 0.000 0.330 17 T C 0.086 174.300 174.700 -0.810 0.000 1.321 17 T CA -0.842 60.764 62.100 -0.824 0.000 1.067 17 T CB 0.961 69.625 68.868 -0.340 0.000 1.235 17 T HN 0.799 nan 8.240 nan 0.000 0.479 18 R N 2.025 122.206 120.500 -0.532 0.000 2.346 18 R HA 0.095 4.429 4.340 -0.009 0.000 0.199 18 R C 0.795 177.011 176.300 -0.140 0.000 1.015 18 R CA -0.117 55.843 56.100 -0.234 0.000 1.058 18 R CB -0.128 30.113 30.300 -0.097 0.000 0.921 18 R HN 0.367 nan 8.270 nan 0.000 0.475 19 N N 1.722 120.322 118.700 -0.166 0.000 2.438 19 N HA -0.084 4.651 4.740 -0.009 0.000 0.267 19 N C 0.054 175.525 175.510 -0.064 0.000 1.222 19 N CA 0.342 53.333 53.050 -0.098 0.000 0.930 19 N CB 1.056 39.484 38.487 -0.097 0.000 1.083 19 N HN -0.009 nan 8.380 nan 0.000 0.476 20 D N 2.034 122.410 120.400 -0.039 0.000 2.357 20 D HA -0.088 4.547 4.640 -0.009 0.000 0.216 20 D C 0.237 176.526 176.300 -0.017 0.000 0.973 20 D CA 0.617 54.605 54.000 -0.020 0.000 0.912 20 D CB 0.300 41.091 40.800 -0.015 0.000 0.900 20 D HN 0.276 nan 8.370 nan 0.000 0.501 21 V N 1.159 121.059 119.914 -0.024 0.000 2.673 21 V HA -0.017 4.097 4.120 -0.009 0.000 0.303 21 V C 0.768 176.855 176.094 -0.012 0.000 1.046 21 V CA -0.312 61.977 62.300 -0.019 0.000 1.126 21 V CB 0.961 32.769 31.823 -0.024 0.000 0.934 21 V HN 0.251 nan 8.190 nan 0.000 0.487 22 S N 2.471 118.167 115.700 -0.007 0.000 2.560 22 S HA 0.025 4.490 4.470 -0.009 0.000 0.284 22 S C 0.714 175.313 174.600 -0.001 0.000 1.327 22 S CA -0.341 57.858 58.200 -0.001 0.000 1.055 22 S CB 0.516 63.715 63.200 -0.001 0.000 0.868 22 S HN 0.739 nan 8.310 nan 0.000 0.506 23 D N 2.247 122.650 120.400 0.005 0.000 2.203 23 D HA -0.136 4.499 4.640 -0.009 0.000 0.199 23 D C 1.968 178.269 176.300 0.002 0.000 0.997 23 D CA 1.734 55.738 54.000 0.006 0.000 0.863 23 D CB -0.322 40.486 40.800 0.014 0.000 0.928 23 D HN 0.605 nan 8.370 nan 0.000 0.458 24 S N -0.032 115.668 115.700 0.001 0.000 2.343 24 S HA -0.243 4.222 4.470 -0.009 0.000 0.219 24 S C 1.957 176.554 174.600 -0.004 0.000 1.033 24 S CA 1.560 59.759 58.200 -0.001 0.000 1.014 24 S CB -0.222 62.977 63.200 -0.001 0.000 0.915 24 S HN 0.135 nan 8.310 nan 0.000 0.435 25 E N 1.011 121.207 120.200 -0.006 0.000 2.077 25 E HA -0.109 4.236 4.350 -0.009 0.000 0.193 25 E C 2.063 178.655 176.600 -0.012 0.000 0.989 25 E CA 1.511 57.905 56.400 -0.010 0.000 0.800 25 E CB -0.218 29.475 29.700 -0.011 0.000 0.746 25 E HN 0.566 nan 8.360 nan 0.000 0.452 26 K N 0.300 120.692 120.400 -0.012 0.000 1.987 26 K HA -0.195 4.119 4.320 -0.009 0.000 0.216 26 K C 2.263 178.855 176.600 -0.013 0.000 1.051 26 K CA 1.942 58.220 56.287 -0.016 0.000 0.942 26 K CB -0.231 32.260 32.500 -0.015 0.000 0.722 26 K HN 0.039 nan 8.250 nan 0.000 0.444 27 K N 0.429 120.824 120.400 -0.009 0.000 2.074 27 K HA -0.188 4.126 4.320 -0.009 0.000 0.209 27 K C 2.260 178.855 176.600 -0.009 0.000 1.048 27 K CA 1.446 57.728 56.287 -0.007 0.000 0.926 27 K CB -0.248 32.251 32.500 -0.003 0.000 0.713 27 K HN 0.202 nan 8.250 nan 0.000 0.444 28 A N 0.948 123.763 122.820 -0.009 0.000 1.877 28 A HA -0.174 4.140 4.320 -0.009 0.000 0.216 28 A C 2.279 179.855 177.584 -0.014 0.000 1.186 28 A CA 2.164 54.195 52.037 -0.010 0.000 0.620 28 A CB -0.998 17.996 19.000 -0.010 0.000 0.822 28 A HN 0.278 nan 8.150 nan 0.000 0.443 29 T N -0.224 114.320 114.554 -0.017 0.000 2.737 29 T HA -0.111 4.234 4.350 -0.009 0.000 0.265 29 T C 1.883 176.569 174.700 -0.024 0.000 1.038 29 T CA 1.547 63.634 62.100 -0.022 0.000 1.144 29 T CB -0.531 68.322 68.868 -0.025 0.000 0.866 29 T HN 0.148 nan 8.240 nan 0.000 0.434 30 V N 1.805 121.706 119.914 -0.021 0.000 2.380 30 V HA -0.176 3.939 4.120 -0.009 0.000 0.251 30 V C 2.670 178.753 176.094 -0.018 0.000 1.063 30 V CA 1.696 63.983 62.300 -0.021 0.000 1.055 30 V CB -0.543 31.270 31.823 -0.017 0.000 0.657 30 V HN 0.470 nan 8.190 nan 0.000 0.455 31 E N 0.077 120.269 120.200 -0.014 0.000 2.072 31 E HA -0.176 4.168 4.350 -0.009 0.000 0.190 31 E C 2.161 178.754 176.600 -0.012 0.000 0.982 31 E CA 1.130 57.524 56.400 -0.010 0.000 0.803 31 E CB -0.149 29.547 29.700 -0.007 0.000 0.755 31 E HN 0.477 nan 8.360 nan 0.000 0.453 32 L N 0.871 122.085 121.223 -0.015 0.000 2.046 32 L HA -0.166 4.168 4.340 -0.009 0.000 0.208 32 L C 2.249 179.105 176.870 -0.024 0.000 1.077 32 L CA 1.326 56.156 54.840 -0.017 0.000 0.747 32 L CB -0.781 41.266 42.059 -0.020 0.000 0.896 32 L HN 0.114 nan 8.230 nan 0.000 0.432 33 L N 0.102 121.304 121.223 -0.035 0.000 2.005 33 L HA -0.171 4.163 4.340 -0.009 0.000 0.207 33 L C 2.431 179.274 176.870 -0.045 0.000 1.072 33 L CA 1.591 56.399 54.840 -0.053 0.000 0.744 33 L CB -1.510 40.514 42.059 -0.057 0.000 0.895 33 L HN 0.377 nan 8.230 nan 0.000 0.433 34 N N -0.506 118.177 118.700 -0.028 0.000 2.272 34 N HA -0.194 4.541 4.740 -0.009 0.000 0.185 34 N C 1.976 177.485 175.510 -0.001 0.000 1.014 34 N CA 0.882 53.923 53.050 -0.016 0.000 0.870 34 N CB -0.108 38.374 38.487 -0.009 0.000 0.975 34 N HN 0.333 nan 8.380 nan 0.000 0.433 35 R N 0.738 121.239 120.500 0.002 0.000 2.080 35 R HA -0.082 4.253 4.340 -0.009 0.000 0.236 35 R C 2.141 178.467 176.300 0.043 0.000 1.137 35 R CA 1.205 57.316 56.100 0.018 0.000 0.943 35 R CB -0.037 30.272 30.300 0.014 0.000 0.846 35 R HN 0.275 nan 8.270 nan 0.000 0.431 36 Q N 0.060 119.882 119.800 0.037 0.000 2.084 36 Q HA -0.125 4.210 4.340 -0.009 0.000 0.202 36 Q C 2.308 178.373 176.000 0.108 0.000 0.978 36 Q CA 1.301 57.160 55.803 0.093 0.000 0.844 36 Q CB -0.475 28.238 28.738 -0.043 0.000 0.898 36 Q HN 0.215 nan 8.270 nan 0.000 0.426 37 V N 1.617 121.524 119.914 -0.011 0.000 2.282 37 V HA -0.280 3.835 4.120 -0.009 0.000 0.249 37 V C 2.390 178.532 176.094 0.080 0.000 1.057 37 V CA 1.742 64.040 62.300 -0.003 0.000 1.032 37 V CB -0.623 31.185 31.823 -0.025 0.000 0.645 37 V HN 0.284 nan 8.190 nan 0.000 0.447 38 I N -0.592 120.018 120.570 0.065 0.000 2.226 38 I HA -0.311 3.853 4.170 -0.009 0.000 0.245 38 I C 2.655 178.819 176.117 0.078 0.000 1.100 38 I CA 1.895 63.232 61.300 0.061 0.000 1.374 38 I CB -0.401 37.623 38.000 0.039 0.000 1.057 38 I HN 0.397 nan 8.210 nan 0.000 0.413 39 Q N 0.548 120.414 119.800 0.109 0.000 2.084 39 Q HA -0.208 4.127 4.340 -0.009 0.000 0.202 39 Q C 2.200 178.226 176.000 0.042 0.000 0.978 39 Q CA 1.857 57.703 55.803 0.072 0.000 0.844 39 Q CB -0.000 28.793 28.738 0.092 0.000 0.898 39 Q HN 0.343 nan 8.270 nan 0.000 0.426 40 F N 0.247 120.158 119.950 -0.065 0.000 2.128 40 F HA -0.099 4.425 4.527 -0.005 0.000 0.295 40 F C 2.058 177.825 175.800 -0.055 0.000 1.100 40 F CA 0.842 58.799 58.000 -0.071 0.000 1.260 40 F CB -0.286 38.690 39.000 -0.041 0.000 1.009 40 F HN 0.065 nan 8.300 nan 0.000 0.476 41 I N -0.029 120.640 120.570 0.165 0.000 2.151 41 I HA -0.340 3.825 4.170 -0.009 0.000 0.243 41 I C 2.196 178.329 176.117 0.026 0.000 1.080 41 I CA 1.942 63.291 61.300 0.080 0.000 1.339 41 I CB -0.445 37.593 38.000 0.062 0.000 1.039 41 I HN 0.106 nan 8.210 nan 0.000 0.409 42 D N 0.731 121.139 120.400 0.013 0.000 2.117 42 D HA -0.177 4.457 4.640 -0.009 0.000 0.198 42 D C 2.177 178.438 176.300 -0.064 0.000 0.982 42 D CA 0.878 54.869 54.000 -0.014 0.000 0.828 42 D CB -0.037 40.760 40.800 -0.005 0.000 0.967 42 D HN 0.115 nan 8.370 nan 0.000 0.464 43 L N 0.523 121.675 121.223 -0.119 0.000 2.131 43 L HA -0.140 4.194 4.340 -0.009 0.000 0.210 43 L C 2.122 178.885 176.870 -0.179 0.000 1.092 43 L CA 2.091 56.795 54.840 -0.228 0.000 0.759 43 L CB -1.012 40.779 42.059 -0.447 0.000 0.903 43 L HN 0.212 nan 8.230 nan 0.000 0.435 44 S N -0.690 114.947 115.700 -0.105 0.000 2.371 44 S HA -0.146 4.319 4.470 -0.009 0.000 0.224 44 S C 2.068 176.603 174.600 -0.108 0.000 1.029 44 S CA 0.655 58.815 58.200 -0.066 0.000 0.978 44 S CB -0.644 62.553 63.200 -0.006 0.000 0.833 44 S HN 0.456 nan 8.310 nan 0.000 0.466 45 L N 0.842 122.011 121.223 -0.089 0.000 2.083 45 L HA -0.038 4.297 4.340 -0.009 0.000 0.209 45 L C 2.608 179.373 176.870 -0.176 0.000 1.083 45 L CA 1.326 56.104 54.840 -0.104 0.000 0.752 45 L CB -0.599 41.440 42.059 -0.033 0.000 0.899 45 L HN 0.326 nan 8.230 nan 0.000 0.433 46 I N -0.723 119.742 120.570 -0.175 0.000 2.179 46 I HA -0.280 3.884 4.170 -0.009 0.000 0.242 46 I C 2.476 178.367 176.117 -0.377 0.000 1.088 46 I CA 1.548 62.669 61.300 -0.299 0.000 1.357 46 I CB -0.534 37.323 38.000 -0.239 0.000 1.051 46 I HN 0.247 nan 8.210 nan 0.000 0.409 47 T N 0.240 114.667 114.554 -0.212 0.000 2.759 47 T HA -0.255 4.090 4.350 -0.009 0.000 0.269 47 T C 1.926 176.433 174.700 -0.321 0.000 1.042 47 T CA 1.471 63.479 62.100 -0.153 0.000 1.140 47 T CB -0.191 68.685 68.868 0.013 0.000 0.864 47 T HN 0.270 nan 8.240 nan 0.000 0.455 48 K N 0.294 120.422 120.400 -0.454 0.000 2.228 48 K HA -0.053 4.261 4.320 -0.009 0.000 0.202 48 K C 2.461 178.467 176.600 -0.990 0.000 1.051 48 K CA 0.688 56.483 56.287 -0.821 0.000 0.960 48 K CB 0.012 31.969 32.500 -0.906 0.000 0.743 48 K HN 0.121 nan 8.250 nan 0.000 0.458 49 Q N 0.545 120.013 119.800 -0.553 0.000 2.046 49 Q HA -0.069 4.265 4.340 -0.009 0.000 0.200 49 Q C 1.733 177.664 176.000 -0.114 0.000 0.975 49 Q CA 2.070 57.753 55.803 -0.199 0.000 0.836 49 Q CB -0.342 28.326 28.738 -0.116 0.000 0.896 49 Q HN 0.322 nan 8.270 nan 0.000 0.428 50 A N -0.461 122.195 122.820 -0.273 0.000 1.877 50 A HA -0.237 4.078 4.320 -0.009 0.000 0.216 50 A C 2.021 179.438 177.584 -0.278 0.000 1.186 50 A CA 1.897 53.755 52.037 -0.298 0.000 0.620 50 A CB -1.215 17.685 19.000 -0.168 0.000 0.822 50 A HN 0.720 nan 8.150 nan 0.000 0.443 51 H N -1.577 117.301 119.070 -0.319 0.000 2.319 51 H HA -0.224 4.327 4.556 -0.008 0.000 0.297 51 H C 1.774 177.152 175.328 0.084 0.000 1.097 51 H CA 2.567 58.458 56.048 -0.262 0.000 1.285 51 H CB -0.227 29.226 29.762 -0.516 0.000 1.368 51 H HN 0.636 nan 8.280 nan 0.000 0.495 52 W N 0.309 121.612 121.300 0.005 0.000 2.476 52 W HA 0.068 4.723 4.660 -0.009 0.000 0.281 52 W C 0.944 177.499 176.519 0.060 0.000 1.230 52 W CA 0.462 57.823 57.345 0.027 0.000 1.287 52 W CB -0.427 29.084 29.460 0.085 0.000 1.108 52 W HN 0.329 nan 8.180 nan 0.000 0.567 53 N N 0.379 119.247 118.700 0.280 0.000 2.273 53 N HA 0.081 4.816 4.740 -0.009 0.000 0.231 53 N C 0.268 175.925 175.510 0.244 0.000 1.134 53 N CA 0.164 53.378 53.050 0.275 0.000 0.856 53 N CB 0.030 38.732 38.487 0.358 0.000 1.068 53 N HN 0.200 nan 8.380 nan 0.000 0.510 54 M N -0.504 119.180 119.600 0.140 0.000 2.444 54 M HA 0.574 5.048 4.480 -0.009 0.000 0.319 54 M C -0.425 176.014 176.300 0.232 0.000 1.183 54 M CA -0.413 55.024 55.300 0.228 0.000 1.032 54 M CB 1.789 34.485 32.600 0.160 0.000 1.569 54 M HN -0.232 nan 8.290 nan 0.000 0.468 55 R N 0.164 120.780 120.500 0.193 0.000 2.716 55 R HA 0.853 5.188 4.340 -0.009 0.000 0.271 55 R C -0.657 175.690 176.300 0.079 0.000 1.028 55 R CA -0.360 55.721 56.100 -0.033 0.000 0.883 55 R CB 2.156 32.396 30.300 -0.099 0.000 1.250 55 R HN 1.189 nan 8.270 nan 0.000 0.465 56 G N 0.291 109.103 108.800 0.020 0.000 2.396 56 G HA2 0.208 4.162 3.960 -0.009 0.000 0.254 56 G HA3 0.208 4.162 3.960 -0.009 0.000 0.254 56 G C -1.127 173.830 174.900 0.095 0.000 1.248 56 G CA -0.564 44.571 45.100 0.058 0.000 1.033 56 G HN 0.791 nan 8.290 nan 0.000 0.502 57 A N -0.178 122.686 122.820 0.073 0.000 2.546 57 A HA 0.502 4.816 4.320 -0.009 0.000 0.243 57 A C 1.276 178.908 177.584 0.080 0.000 1.063 57 A CA 1.764 53.840 52.037 0.064 0.000 0.757 57 A CB -0.264 18.761 19.000 0.041 0.000 0.991 57 A HN 2.609 nan 8.150 nan 0.000 0.503 58 N N 0.324 119.064 118.700 0.066 0.000 2.747 58 N HA -0.246 4.489 4.740 -0.009 0.000 0.249 58 N C -0.035 175.505 175.510 0.050 0.000 1.107 58 N CA 1.445 54.516 53.050 0.035 0.000 0.707 58 N CB -1.927 36.559 38.487 -0.002 0.000 1.054 58 N HN 0.781 nan 8.380 nan 0.000 0.555 59 F N 0.569 120.506 119.950 -0.021 0.000 2.014 59 F HA -0.091 4.431 4.527 -0.008 0.000 0.295 59 F C 2.153 177.945 175.800 -0.013 0.000 1.145 59 F CA 1.821 59.809 58.000 -0.020 0.000 1.178 59 F CB -0.671 38.303 39.000 -0.043 0.000 0.972 59 F HN 0.176 nan 8.300 nan 0.000 0.476 60 I N 1.382 121.707 120.570 -0.408 0.000 2.113 60 I HA -0.345 3.819 4.170 -0.009 0.000 0.242 60 I C 2.438 178.358 176.117 -0.328 0.000 1.057 60 I CA 1.930 62.937 61.300 -0.489 0.000 1.314 60 I CB -1.239 36.703 38.000 -0.096 0.000 1.022 60 I HN 0.346 nan 8.210 nan 0.000 0.408 61 A N -0.725 121.968 122.820 -0.211 0.000 1.877 61 A HA -0.159 4.155 4.320 -0.009 0.000 0.216 61 A C 2.382 179.817 177.584 -0.248 0.000 1.186 61 A CA 2.235 54.152 52.037 -0.200 0.000 0.620 61 A CB -1.250 17.652 19.000 -0.163 0.000 0.822 61 A HN 0.347 nan 8.150 nan 0.000 0.443 62 V N -0.531 119.241 119.914 -0.236 0.000 2.427 62 V HA -0.248 3.867 4.120 -0.009 0.000 0.248 62 V C 2.432 178.367 176.094 -0.265 0.000 1.051 62 V CA 2.400 64.559 62.300 -0.234 0.000 1.048 62 V CB -1.025 30.716 31.823 -0.136 0.000 0.666 62 V HN 0.860 nan 8.190 nan 0.000 0.456 63 H N 1.000 119.800 119.070 -0.450 0.000 2.289 63 H HA -0.201 4.350 4.556 -0.008 0.000 0.296 63 H C 2.264 177.491 175.328 -0.168 0.000 1.091 63 H CA 2.470 58.261 56.048 -0.429 0.000 1.274 63 H CB -0.000 29.163 29.762 -0.998 0.000 1.364 63 H HN 0.531 nan 8.280 nan 0.000 0.490 64 E N -0.222 119.830 120.200 -0.246 0.000 2.107 64 E HA -0.156 4.189 4.350 -0.009 0.000 0.191 64 E C 2.369 178.739 176.600 -0.384 0.000 0.982 64 E CA 0.904 57.151 56.400 -0.254 0.000 0.809 64 E CB -0.121 29.486 29.700 -0.155 0.000 0.756 64 E HN 0.565 nan 8.360 nan 0.000 0.459 65 M N 0.967 120.299 119.600 -0.447 0.000 2.149 65 M HA -0.180 4.294 4.480 -0.009 0.000 0.261 65 M C 1.958 177.621 176.300 -1.062 0.000 1.064 65 M CA 1.453 56.347 55.300 -0.677 0.000 1.102 65 M CB 0.028 32.245 32.600 -0.639 0.000 1.369 65 M HN 0.105 nan 8.290 nan 0.000 0.408 66 L N -0.366 120.380 121.223 -0.795 0.000 2.093 66 L HA -0.222 4.113 4.340 -0.009 0.000 0.208 66 L C 2.344 178.837 176.870 -0.628 0.000 1.085 66 L CA 1.180 55.585 54.840 -0.724 0.000 0.755 66 L CB -1.100 40.733 42.059 -0.377 0.000 0.904 66 L HN 0.417 nan 8.230 nan 0.000 0.435 67 D N 0.497 120.511 120.400 -0.643 0.000 2.123 67 D HA -0.171 4.464 4.640 -0.009 0.000 0.196 67 D C 2.025 178.099 176.300 -0.377 0.000 0.992 67 D CA 1.617 55.268 54.000 -0.582 0.000 0.833 67 D CB 0.123 40.618 40.800 -0.508 0.000 0.954 67 D HN 0.324 nan 8.370 nan 0.000 0.455 68 G N -0.036 108.522 108.800 -0.403 0.000 2.446 68 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.217 68 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.217 68 G C 1.499 176.322 174.900 -0.128 0.000 1.168 68 G CA 0.494 45.442 45.100 -0.254 0.000 0.771 68 G HN 0.202 nan 8.290 nan 0.000 0.551 69 F N 0.917 120.637 119.950 -0.383 0.000 2.095 69 F HA -0.003 4.517 4.527 -0.010 0.000 0.298 69 F C 2.637 178.377 175.800 -0.101 0.000 1.104 69 F CA 0.977 58.685 58.000 -0.487 0.000 1.232 69 F CB -1.049 37.633 39.000 -0.529 0.000 0.987 69 F HN 0.086 nan 8.300 nan 0.000 0.475 70 R N 0.066 120.605 120.500 0.065 0.000 2.096 70 R HA -0.183 4.151 4.340 -0.009 0.000 0.240 70 R C 2.120 178.458 176.300 0.063 0.000 1.139 70 R CA 2.206 58.322 56.100 0.027 0.000 0.952 70 R CB -0.596 29.633 30.300 -0.118 0.000 0.854 70 R HN 0.238 nan 8.270 nan 0.000 0.436 71 T N 0.467 115.041 114.554 0.034 0.000 2.684 71 T HA -0.166 4.178 4.350 -0.009 0.000 0.267 71 T C 1.771 176.536 174.700 0.109 0.000 1.036 71 T CA 1.606 63.735 62.100 0.048 0.000 1.148 71 T CB -0.306 68.574 68.868 0.020 0.000 0.863 71 T HN 0.486 nan 8.240 nan 0.000 0.436 72 A N 0.871 123.817 122.820 0.210 0.000 1.930 72 A HA 0.034 4.348 4.320 -0.009 0.000 0.217 72 A C 2.192 179.990 177.584 0.357 0.000 1.175 72 A CA 0.999 53.206 52.037 0.284 0.000 0.627 72 A CB -0.710 18.634 19.000 0.573 0.000 0.815 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 L N 0.064 121.532 121.223 0.408 0.000 2.012 73 L HA -0.160 4.175 4.340 -0.009 0.000 0.210 73 L C 2.402 179.465 176.870 0.322 0.000 1.073 73 L CA 1.701 56.794 54.840 0.423 0.000 0.748 73 L CB -0.683 41.543 42.059 0.278 0.000 0.891 73 L HN 0.430 nan 8.230 nan 0.000 0.431 74 I N -1.890 118.788 120.570 0.180 0.000 2.315 74 I HA -0.361 3.803 4.170 -0.009 0.000 0.248 74 I C 2.773 178.923 176.117 0.055 0.000 1.117 74 I CA 1.093 62.455 61.300 0.102 0.000 1.404 74 I CB -0.494 37.541 38.000 0.059 0.000 1.071 74 I HN 0.446 nan 8.210 nan 0.000 0.419 75 C N 0.911 120.224 119.300 0.022 0.000 2.432 75 C HA -0.205 4.250 4.460 -0.009 0.000 0.277 75 C C 2.949 177.879 174.990 -0.101 0.000 1.249 75 C CA 1.146 60.121 59.018 -0.073 0.000 1.725 75 C CB -1.156 26.493 27.740 -0.152 0.000 2.028 75 C HN 0.468 nan 8.230 nan 0.000 0.477 76 H N 0.363 119.437 119.070 0.007 0.000 2.321 76 H HA -0.109 4.442 4.556 -0.009 0.000 0.300 76 H C 2.347 177.539 175.328 -0.228 0.000 1.087 76 H CA 1.976 57.967 56.048 -0.095 0.000 1.319 76 H CB -0.975 28.754 29.762 -0.054 0.000 1.379 76 H HN 0.592 nan 8.280 nan 0.000 0.501 77 L N 0.557 121.742 121.223 -0.063 0.000 1.990 77 L HA -0.223 4.112 4.340 -0.009 0.000 0.213 77 L C 2.590 179.401 176.870 -0.099 0.000 1.072 77 L CA 1.851 56.600 54.840 -0.151 0.000 0.755 77 L CB -0.508 41.573 42.059 0.038 0.000 0.889 77 L HN 0.212 nan 8.230 nan 0.000 0.432 78 A N -0.797 121.996 122.820 -0.046 0.000 1.933 78 A HA -0.187 4.127 4.320 -0.009 0.000 0.218 78 A C 2.198 179.749 177.584 -0.055 0.000 1.175 78 A CA 2.185 54.197 52.037 -0.041 0.000 0.628 78 A CB -1.090 17.895 19.000 -0.025 0.000 0.814 78 A HN 0.568 nan 8.150 nan 0.000 0.444 79 T N 0.201 114.717 114.554 -0.063 0.000 2.788 79 T HA -0.149 4.195 4.350 -0.009 0.000 0.268 79 T C 1.934 176.590 174.700 -0.074 0.000 1.044 79 T CA 1.796 63.861 62.100 -0.060 0.000 1.139 79 T CB -0.319 68.520 68.868 -0.049 0.000 0.867 79 T HN 0.472 nan 8.240 nan 0.000 0.454 80 M N 0.882 120.415 119.600 -0.112 0.000 2.077 80 M HA 0.002 4.477 4.480 -0.009 0.000 0.261 80 M C 2.925 179.170 176.300 -0.092 0.000 1.070 80 M CA 1.552 56.775 55.300 -0.128 0.000 1.125 80 M CB -0.560 31.908 32.600 -0.220 0.000 1.339 80 M HN 0.290 nan 8.290 nan 0.000 0.409 81 A N 0.563 123.332 122.820 -0.084 0.000 1.892 81 A HA -0.219 4.096 4.320 -0.009 0.000 0.218 81 A C 1.936 179.493 177.584 -0.045 0.000 1.188 81 A CA 2.058 54.062 52.037 -0.055 0.000 0.631 81 A CB -0.875 18.100 19.000 -0.042 0.000 0.822 81 A HN 0.552 nan 8.150 nan 0.000 0.447 82 E N -1.293 118.880 120.200 -0.044 0.000 2.204 82 E HA -0.204 4.140 4.350 -0.009 0.000 0.195 82 E C 2.241 178.817 176.600 -0.040 0.000 0.990 82 E CA 1.044 57.421 56.400 -0.038 0.000 0.821 82 E CB -0.072 29.607 29.700 -0.035 0.000 0.750 82 E HN 0.448 nan 8.360 nan 0.000 0.477 83 R N 1.136 121.608 120.500 -0.047 0.000 2.092 83 R HA -0.047 4.287 4.340 -0.009 0.000 0.231 83 R C 1.868 178.143 176.300 -0.043 0.000 1.119 83 R CA 1.560 57.633 56.100 -0.046 0.000 0.970 83 R CB -0.650 29.619 30.300 -0.051 0.000 0.864 83 R HN 0.131 nan 8.270 nan 0.000 0.440 84 A N -0.185 122.609 122.820 -0.043 0.000 1.858 84 A HA -0.085 4.230 4.320 -0.009 0.000 0.216 84 A C 2.299 179.863 177.584 -0.033 0.000 1.190 84 A CA 1.766 53.782 52.037 -0.036 0.000 0.617 84 A CB -0.820 18.159 19.000 -0.034 0.000 0.827 84 A HN 0.159 nan 8.150 nan 0.000 0.443 85 V N -0.016 119.879 119.914 -0.032 0.000 2.469 85 V HA -0.329 3.786 4.120 -0.009 0.000 0.251 85 V C 2.586 178.657 176.094 -0.037 0.000 1.064 85 V CA 2.283 64.565 62.300 -0.029 0.000 1.066 85 V CB -0.957 30.850 31.823 -0.026 0.000 0.667 85 V HN 0.642 nan 8.190 nan 0.000 0.461 86 Q N -0.534 119.241 119.800 -0.040 0.000 2.167 86 Q HA -0.032 4.302 4.340 -0.009 0.000 0.202 86 Q C 1.910 177.877 176.000 -0.055 0.000 0.970 86 Q CA 1.148 56.922 55.803 -0.048 0.000 0.855 86 Q CB -0.097 28.614 28.738 -0.045 0.000 0.911 86 Q HN 0.548 nan 8.270 nan 0.000 0.438 87 L N -0.941 120.254 121.223 -0.047 0.000 2.612 87 L HA 0.169 4.504 4.340 -0.009 0.000 0.230 87 L C 0.967 177.811 176.870 -0.043 0.000 1.140 87 L CA 0.402 55.214 54.840 -0.046 0.000 0.896 87 L CB 0.036 42.073 42.059 -0.037 0.000 1.065 87 L HN 0.438 nan 8.230 nan 0.000 0.447 88 G N -0.603 108.171 108.800 -0.044 0.000 2.176 88 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.232 88 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.232 88 G C 0.555 175.445 174.900 -0.017 0.000 0.986 88 G CA -0.218 44.862 45.100 -0.033 0.000 0.643 88 G HN 0.499 nan 8.290 nan 0.000 0.522 89 G N -1.161 107.628 108.800 -0.019 0.000 2.535 89 G HA2 0.617 4.572 3.960 -0.009 0.000 0.282 89 G HA3 0.617 4.572 3.960 -0.009 0.000 0.282 89 G C -0.431 174.462 174.900 -0.011 0.000 1.350 89 G CA 0.113 45.206 45.100 -0.013 0.000 1.039 89 G HN 0.998 nan 8.290 nan 0.000 0.509 90 V N 0.463 120.372 119.914 -0.008 0.000 2.443 90 V HA 0.584 4.699 4.120 -0.009 0.000 0.293 90 V C 0.462 176.551 176.094 -0.008 0.000 1.021 90 V CA -0.806 61.491 62.300 -0.006 0.000 0.848 90 V CB 1.024 32.846 31.823 -0.001 0.000 0.998 90 V HN 1.040 nan 8.190 nan 0.000 0.424 91 A N 6.540 129.354 122.820 -0.010 0.000 2.409 91 A HA 0.707 5.022 4.320 -0.009 0.000 0.262 91 A C -0.417 177.164 177.584 -0.005 0.000 1.113 91 A CA -0.097 51.933 52.037 -0.012 0.000 0.790 91 A CB 0.063 19.053 19.000 -0.017 0.000 1.046 91 A HN 0.818 nan 8.150 nan 0.000 0.496 92 L N 3.021 124.242 121.223 -0.002 0.000 2.280 92 L HA 0.600 4.934 4.340 -0.009 0.000 0.287 92 L C 0.949 177.824 176.870 0.008 0.000 1.023 92 L CA -0.099 54.743 54.840 0.004 0.000 0.819 92 L CB 1.778 43.840 42.059 0.006 0.000 1.212 92 L HN 0.872 nan 8.230 nan 0.000 0.420 93 G N 0.691 109.498 108.800 0.012 0.000 4.658 93 G HA2 0.104 4.059 3.960 -0.009 0.000 0.279 93 G HA3 0.104 4.059 3.960 -0.009 0.000 0.279 93 G C 0.238 175.151 174.900 0.021 0.000 0.997 93 G CA -0.054 45.056 45.100 0.017 0.000 0.765 93 G HN 0.513 nan 8.290 nan 0.000 0.442 94 T N -3.067 111.498 114.554 0.019 0.000 2.904 94 T HA 0.345 4.689 4.350 -0.009 0.000 0.290 94 T C 1.512 176.227 174.700 0.025 0.000 1.018 94 T CA 0.583 62.696 62.100 0.021 0.000 1.075 94 T CB 1.925 70.804 68.868 0.019 0.000 0.986 94 T HN -0.062 nan 8.240 nan 0.000 0.523 95 T N 1.055 115.626 114.554 0.028 0.000 2.699 95 T HA -0.208 4.136 4.350 -0.009 0.000 0.268 95 T C 2.046 176.763 174.700 0.029 0.000 1.036 95 T CA 2.100 64.219 62.100 0.031 0.000 1.147 95 T CB -0.552 68.337 68.868 0.035 0.000 0.862 95 T HN 0.750 nan 8.240 nan 0.000 0.446 96 Q N 0.461 120.276 119.800 0.025 0.000 2.084 96 Q HA -0.050 4.284 4.340 -0.009 0.000 0.202 96 Q C 2.464 178.477 176.000 0.021 0.000 0.978 96 Q CA 1.367 57.183 55.803 0.023 0.000 0.844 96 Q CB -1.217 27.533 28.738 0.020 0.000 0.898 96 Q HN 0.508 nan 8.270 nan 0.000 0.426 97 V N 1.717 121.643 119.914 0.020 0.000 2.343 97 V HA -0.220 3.895 4.120 -0.009 0.000 0.247 97 V C 2.502 178.609 176.094 0.021 0.000 1.051 97 V CA 1.229 63.541 62.300 0.019 0.000 1.036 97 V CB -0.492 31.341 31.823 0.017 0.000 0.654 97 V HN 0.235 nan 8.190 nan 0.000 0.451 98 I N 0.874 121.459 120.570 0.024 0.000 2.110 98 I HA -0.217 3.948 4.170 -0.009 0.000 0.236 98 I C 2.427 178.560 176.117 0.027 0.000 1.068 98 I CA 2.151 63.467 61.300 0.027 0.000 1.333 98 I CB -1.750 36.268 38.000 0.030 0.000 1.054 98 I HN 0.430 nan 8.210 nan 0.000 0.402 99 N N 0.777 119.494 118.700 0.029 0.000 2.132 99 N HA -0.232 4.502 4.740 -0.009 0.000 0.191 99 N C 2.018 177.544 175.510 0.027 0.000 1.015 99 N CA 2.114 55.183 53.050 0.031 0.000 0.864 99 N CB -0.123 38.384 38.487 0.032 0.000 1.006 99 N HN 0.246 nan 8.380 nan 0.000 0.430 100 S N -0.904 114.810 115.700 0.023 0.000 2.371 100 S HA 0.051 4.516 4.470 -0.009 0.000 0.224 100 S C 1.402 176.013 174.600 0.019 0.000 1.029 100 S CA 0.930 59.142 58.200 0.020 0.000 0.978 100 S CB -0.058 63.153 63.200 0.018 0.000 0.833 100 S HN 0.406 nan 8.310 nan 0.000 0.466 101 K N 0.740 121.152 120.400 0.019 0.000 2.373 101 K HA 0.128 4.442 4.320 -0.009 0.000 0.200 101 K C 0.468 177.079 176.600 0.019 0.000 1.054 101 K CA 0.027 56.325 56.287 0.018 0.000 1.065 101 K CB 0.563 33.073 32.500 0.016 0.000 0.886 101 K HN 0.338 nan 8.250 nan 0.000 0.546 102 T N 2.990 117.556 114.554 0.021 0.000 2.905 102 T HA 0.035 4.380 4.350 -0.009 0.000 0.299 102 T C -1.456 173.253 174.700 0.016 0.000 1.024 102 T CA -1.135 60.976 62.100 0.019 0.000 1.151 102 T CB 0.675 69.555 68.868 0.020 0.000 0.987 102 T HN 0.021 nan 8.240 nan 0.000 0.535 103 P HA 0.197 nan 4.420 nan 0.000 0.249 103 P C -0.014 177.291 177.300 0.009 0.000 1.229 103 P CA 0.064 63.169 63.100 0.008 0.000 0.788 103 P CB 0.167 31.869 31.700 0.004 0.000 1.072 104 L N 0.626 121.855 121.223 0.011 0.000 2.276 104 L HA 0.300 4.634 4.340 -0.009 0.000 0.286 104 L C 0.845 177.741 176.870 0.042 0.000 1.061 104 L CA -0.833 54.020 54.840 0.022 0.000 0.807 104 L CB 1.021 43.088 42.059 0.012 0.000 1.177 104 L HN -0.228 nan 8.230 nan 0.000 0.429 105 K N 1.970 122.399 120.400 0.049 0.000 2.451 105 K HA 0.022 4.337 4.320 -0.009 0.000 0.280 105 K C 0.423 177.070 176.600 0.079 0.000 1.020 105 K CA -0.032 56.285 56.287 0.050 0.000 1.008 105 K CB 0.724 33.246 32.500 0.036 0.000 0.917 105 K HN 0.559 nan 8.250 nan 0.000 0.478 106 S N 3.357 119.099 115.700 0.069 0.000 2.702 106 S HA -0.172 4.293 4.470 -0.009 0.000 0.314 106 S C -0.460 174.215 174.600 0.125 0.000 1.244 106 S CA -0.112 58.145 58.200 0.094 0.000 1.058 106 S CB -0.041 63.199 63.200 0.065 0.000 0.783 106 S HN 0.359 nan 8.310 nan 0.000 0.503 107 Y N 7.442 127.765 120.300 0.038 0.000 2.425 107 Y HA 0.330 4.875 4.550 -0.008 0.000 0.331 107 Y C -1.619 174.306 175.900 0.042 0.000 1.157 107 Y CA -1.879 56.250 58.100 0.047 0.000 1.372 107 Y CB 0.562 39.064 38.460 0.071 0.000 1.253 107 Y HN 0.539 nan 8.280 nan 0.000 0.536 108 P HA -0.003 nan 4.420 nan 0.000 0.267 108 P C -0.200 177.048 177.300 -0.086 0.000 1.205 108 P CA 0.420 63.384 63.100 -0.226 0.000 0.765 108 P CB 0.849 32.330 31.700 -0.365 0.000 0.828 109 L N 2.083 123.308 121.223 0.003 0.000 2.653 109 L HA 0.099 4.434 4.340 -0.009 0.000 0.231 109 L C 1.243 178.106 176.870 -0.011 0.000 1.153 109 L CA 0.275 55.157 54.840 0.070 0.000 0.933 109 L CB -0.409 41.708 42.059 0.096 0.000 1.175 109 L HN 0.394 nan 8.230 nan 0.000 0.473 110 D N 0.622 120.955 120.400 -0.110 0.000 2.469 110 D HA 0.069 4.704 4.640 -0.009 0.000 0.213 110 D C 0.711 176.775 176.300 -0.393 0.000 1.135 110 D CA -0.184 53.711 54.000 -0.174 0.000 0.834 110 D CB 0.251 41.003 40.800 -0.079 0.000 1.009 110 D HN 0.381 nan 8.370 nan 0.000 0.507 111 I N -1.839 118.473 120.570 -0.430 0.000 2.612 111 I HA 0.354 4.518 4.170 -0.009 0.000 0.295 111 I C 0.456 176.221 176.117 -0.587 0.000 1.011 111 I CA -0.552 60.457 61.300 -0.486 0.000 1.326 111 I CB 1.182 38.873 38.000 -0.515 0.000 1.427 111 I HN -0.228 nan 8.210 nan 0.000 0.537 112 H N 1.460 120.537 119.070 0.012 0.000 2.916 112 H HA 0.181 4.731 4.556 -0.009 0.000 0.229 112 H C 0.233 175.698 175.328 0.228 0.000 0.917 112 H CA -0.237 55.929 56.048 0.196 0.000 1.048 112 H CB 0.069 29.896 29.762 0.108 0.000 1.417 112 H HN 0.651 nan 8.280 nan 0.000 0.445 113 N N 2.190 121.017 118.700 0.212 0.000 2.454 113 N HA -0.055 4.679 4.740 -0.009 0.000 0.254 113 N C 1.434 177.089 175.510 0.242 0.000 1.228 113 N CA 0.178 53.336 53.050 0.179 0.000 0.900 113 N CB 1.683 40.224 38.487 0.091 0.000 1.089 113 N HN -0.139 nan 8.380 nan 0.000 0.449 114 V N 3.289 123.340 119.914 0.228 0.000 2.324 114 V HA -0.249 3.865 4.120 -0.009 0.000 0.250 114 V C 2.366 178.563 176.094 0.171 0.000 1.060 114 V CA 1.613 64.049 62.300 0.225 0.000 1.042 114 V CB -0.438 31.485 31.823 0.167 0.000 0.650 114 V HN 0.677 nan 8.190 nan 0.000 0.450 115 Q N -0.610 119.257 119.800 0.112 0.000 2.167 115 Q HA -0.173 4.162 4.340 -0.009 0.000 0.202 115 Q C 2.027 178.066 176.000 0.066 0.000 0.970 115 Q CA 1.378 57.227 55.803 0.076 0.000 0.855 115 Q CB -0.470 28.298 28.738 0.050 0.000 0.911 115 Q HN 0.659 nan 8.270 nan 0.000 0.438 116 D N -0.075 120.351 120.400 0.043 0.000 2.084 116 D HA -0.145 4.489 4.640 -0.009 0.000 0.194 116 D C 1.892 178.179 176.300 -0.021 0.000 0.990 116 D CA 1.009 54.986 54.000 -0.039 0.000 0.826 116 D CB -0.276 40.440 40.800 -0.140 0.000 0.971 116 D HN 0.351 nan 8.370 nan 0.000 0.453 117 H N 0.094 119.220 119.070 0.093 0.000 2.352 117 H HA -0.100 4.450 4.556 -0.009 0.000 0.299 117 H C 2.273 177.695 175.328 0.157 0.000 1.097 117 H CA 0.624 56.781 56.048 0.182 0.000 1.311 117 H CB -0.325 29.562 29.762 0.209 0.000 1.377 117 H HN 0.073 nan 8.280 nan 0.000 0.504 118 L N 1.438 122.796 121.223 0.224 0.000 1.990 118 L HA -0.210 4.124 4.340 -0.009 0.000 0.213 118 L C 2.411 179.347 176.870 0.109 0.000 1.072 118 L CA 1.747 56.664 54.840 0.129 0.000 0.755 118 L CB -0.525 41.584 42.059 0.084 0.000 0.889 118 L HN 0.148 nan 8.230 nan 0.000 0.432 119 K N -1.176 119.277 120.400 0.089 0.000 2.026 119 K HA -0.211 4.103 4.320 -0.009 0.000 0.208 119 K C 2.073 178.726 176.600 0.088 0.000 1.048 119 K CA 1.352 57.680 56.287 0.068 0.000 0.929 119 K CB -0.137 32.384 32.500 0.036 0.000 0.713 119 K HN 0.139 nan 8.250 nan 0.000 0.439 120 E N 1.253 121.511 120.200 0.097 0.000 2.058 120 E HA -0.126 4.218 4.350 -0.009 0.000 0.194 120 E C 1.865 178.637 176.600 0.286 0.000 0.997 120 E CA 1.085 57.560 56.400 0.124 0.000 0.801 120 E CB -0.147 29.551 29.700 -0.003 0.000 0.746 120 E HN 0.173 nan 8.360 nan 0.000 0.450 121 L N -0.387 121.035 121.223 0.333 0.000 2.017 121 L HA -0.171 4.163 4.340 -0.009 0.000 0.208 121 L C 2.462 179.472 176.870 0.234 0.000 1.073 121 L CA 1.121 56.142 54.840 0.302 0.000 0.745 121 L CB -0.638 41.515 42.059 0.158 0.000 0.894 121 L HN 0.177 nan 8.230 nan 0.000 0.432 122 A N 0.063 122.962 122.820 0.133 0.000 1.927 122 A HA -0.290 4.025 4.320 -0.009 0.000 0.220 122 A C 1.911 179.580 177.584 0.143 0.000 1.185 122 A CA 2.319 54.420 52.037 0.108 0.000 0.639 122 A CB -0.635 18.412 19.000 0.078 0.000 0.820 122 A HN 0.391 nan 8.150 nan 0.000 0.451 123 D N -0.640 119.840 120.400 0.132 0.000 2.077 123 D HA -0.129 4.506 4.640 -0.009 0.000 0.193 123 D C 2.229 178.598 176.300 0.116 0.000 0.989 123 D CA 1.448 55.511 54.000 0.105 0.000 0.831 123 D CB -0.418 40.433 40.800 0.085 0.000 0.979 123 D HN 0.470 nan 8.370 nan 0.000 0.449 124 R N -0.624 119.969 120.500 0.155 0.000 2.120 124 R HA -0.140 4.195 4.340 -0.009 0.000 0.234 124 R C 2.350 178.689 176.300 0.066 0.000 1.123 124 R CA 0.805 56.973 56.100 0.113 0.000 0.975 124 R CB -0.324 30.067 30.300 0.152 0.000 0.866 124 R HN 0.295 nan 8.270 nan 0.000 0.446 125 Y N 0.504 120.797 120.300 -0.010 0.000 2.263 125 Y HA -0.102 4.442 4.550 -0.010 0.000 0.292 125 Y C 2.495 178.357 175.900 -0.064 0.000 1.130 125 Y CA 1.104 59.170 58.100 -0.056 0.000 1.179 125 Y CB -0.363 38.077 38.460 -0.033 0.000 0.998 125 Y HN 0.084 nan 8.280 nan 0.000 0.532 126 A N 0.128 123.023 122.820 0.124 0.000 1.902 126 A HA -0.176 4.138 4.320 -0.009 0.000 0.217 126 A C 2.266 179.852 177.584 0.004 0.000 1.181 126 A CA 1.740 53.810 52.037 0.055 0.000 0.623 126 A CB -1.022 18.014 19.000 0.060 0.000 0.818 126 A HN 0.456 nan 8.150 nan 0.000 0.443 127 I N -0.372 120.197 120.570 -0.002 0.000 2.099 127 I HA -0.257 3.908 4.170 -0.009 0.000 0.239 127 I C 2.390 178.469 176.117 -0.064 0.000 1.066 127 I CA 1.618 62.904 61.300 -0.025 0.000 1.324 127 I CB -0.478 37.510 38.000 -0.019 0.000 1.037 127 I HN 0.174 nan 8.210 nan 0.000 0.401 128 V N 1.040 120.878 119.914 -0.127 0.000 2.343 128 V HA -0.297 3.818 4.120 -0.009 0.000 0.247 128 V C 2.677 178.659 176.094 -0.187 0.000 1.051 128 V CA 1.939 64.113 62.300 -0.210 0.000 1.036 128 V CB -1.166 30.397 31.823 -0.433 0.000 0.654 128 V HN 0.508 nan 8.190 nan 0.000 0.451 129 A N 0.790 123.515 122.820 -0.159 0.000 1.858 129 A HA -0.240 4.075 4.320 -0.009 0.000 0.216 129 A C 2.102 179.642 177.584 -0.072 0.000 1.190 129 A CA 2.134 54.099 52.037 -0.118 0.000 0.617 129 A CB -0.742 18.218 19.000 -0.066 0.000 0.827 129 A HN 0.592 nan 8.150 nan 0.000 0.443 130 N N 0.217 118.888 118.700 -0.048 0.000 2.166 130 N HA -0.160 4.574 4.740 -0.009 0.000 0.186 130 N C 1.492 176.985 175.510 -0.029 0.000 1.019 130 N CA 1.556 54.587 53.050 -0.033 0.000 0.856 130 N CB -0.489 37.986 38.487 -0.020 0.000 0.993 130 N HN 0.607 nan 8.380 nan 0.000 0.426 131 D N 1.042 121.424 120.400 -0.029 0.000 2.078 131 D HA -0.098 4.536 4.640 -0.009 0.000 0.193 131 D C 1.949 178.247 176.300 -0.004 0.000 0.990 131 D CA 0.593 54.584 54.000 -0.015 0.000 0.827 131 D CB -0.392 40.401 40.800 -0.011 0.000 0.975 131 D HN -0.021 nan 8.370 nan 0.000 0.451 132 V N 0.765 120.683 119.914 0.007 0.000 2.469 132 V HA -0.209 3.906 4.120 -0.009 0.000 0.251 132 V C 2.670 178.760 176.094 -0.007 0.000 1.064 132 V CA 2.340 64.659 62.300 0.033 0.000 1.066 132 V CB -0.488 31.402 31.823 0.112 0.000 0.667 132 V HN 0.197 nan 8.190 nan 0.000 0.461 133 R N -0.581 119.903 120.500 -0.027 0.000 2.120 133 R HA -0.196 4.139 4.340 -0.009 0.000 0.234 133 R C 2.279 178.561 176.300 -0.029 0.000 1.123 133 R CA 1.783 57.860 56.100 -0.038 0.000 0.975 133 R CB -0.145 30.127 30.300 -0.046 0.000 0.866 133 R HN 0.364 nan 8.270 nan 0.000 0.446 134 K N 0.013 120.400 120.400 -0.022 0.000 2.076 134 K HA 0.101 4.415 4.320 -0.009 0.000 0.204 134 K C 1.763 178.353 176.600 -0.017 0.000 1.051 134 K CA 1.292 57.568 56.287 -0.018 0.000 0.949 134 K CB -0.219 32.272 32.500 -0.014 0.000 0.726 134 K HN 0.249 nan 8.250 nan 0.000 0.443 135 A N 0.795 123.608 122.820 -0.013 0.000 2.084 135 A HA -0.173 4.141 4.320 -0.009 0.000 0.221 135 A C 2.013 179.585 177.584 -0.021 0.000 1.161 135 A CA 1.354 53.383 52.037 -0.013 0.000 0.653 135 A CB -0.810 18.186 19.000 -0.007 0.000 0.802 135 A HN 0.268 nan 8.150 nan 0.000 0.457 136 I N -0.512 120.043 120.570 -0.025 0.000 2.113 136 I HA -0.229 3.935 4.170 -0.009 0.000 0.238 136 I C 2.720 178.821 176.117 -0.025 0.000 1.070 136 I CA 1.419 62.701 61.300 -0.030 0.000 1.332 136 I CB -0.830 37.150 38.000 -0.034 0.000 1.044 136 I HN 0.393 nan 8.210 nan 0.000 0.402 137 G N -0.263 108.523 108.800 -0.023 0.000 2.470 137 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.220 137 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.220 137 G C 1.538 176.427 174.900 -0.018 0.000 1.121 137 G CA 0.524 45.612 45.100 -0.020 0.000 0.766 137 G HN 0.470 nan 8.290 nan 0.000 0.553 138 E N 0.172 120.361 120.200 -0.017 0.000 2.299 138 E HA 0.279 4.624 4.350 -0.009 0.000 0.193 138 E C 1.323 177.913 176.600 -0.017 0.000 0.998 138 E CA -0.032 56.358 56.400 -0.015 0.000 0.851 138 E CB 0.014 29.706 29.700 -0.013 0.000 0.795 138 E HN 0.307 nan 8.360 nan 0.000 0.492 139 A N 1.274 124.082 122.820 -0.020 0.000 2.396 139 A HA 0.118 4.433 4.320 -0.009 0.000 0.279 139 A C 0.511 178.082 177.584 -0.020 0.000 1.165 139 A CA -0.259 51.765 52.037 -0.022 0.000 0.824 139 A CB 0.414 19.397 19.000 -0.027 0.000 1.100 139 A HN 0.160 nan 8.150 nan 0.000 0.516 140 K N 1.500 121.889 120.400 -0.018 0.000 2.186 140 K HA -0.036 4.278 4.320 -0.009 0.000 0.202 140 K C 0.121 176.710 176.600 -0.018 0.000 1.052 140 K CA 0.688 56.965 56.287 -0.017 0.000 0.965 140 K CB 0.050 32.541 32.500 -0.014 0.000 0.746 140 K HN 0.754 nan 8.250 nan 0.000 0.457 141 D N 1.812 122.200 120.400 -0.020 0.000 2.358 141 D HA -0.036 4.598 4.640 -0.009 0.000 0.258 141 D C 0.398 176.684 176.300 -0.023 0.000 1.223 141 D CA 0.062 54.049 54.000 -0.022 0.000 0.886 141 D CB 0.619 41.404 40.800 -0.024 0.000 1.120 141 D HN -0.001 nan 8.370 nan 0.000 0.482 142 D N 3.396 123.783 120.400 -0.021 0.000 2.127 142 D HA -0.210 4.424 4.640 -0.009 0.000 0.190 142 D C 1.054 177.341 176.300 -0.023 0.000 1.000 142 D CA 1.251 55.239 54.000 -0.021 0.000 0.839 142 D CB 0.086 40.875 40.800 -0.018 0.000 0.955 142 D HN 0.566 nan 8.370 nan 0.000 0.446 143 D N 0.081 120.467 120.400 -0.024 0.000 2.106 143 D HA -0.123 4.511 4.640 -0.009 0.000 0.191 143 D C 2.094 178.377 176.300 -0.029 0.000 0.997 143 D CA 1.401 55.386 54.000 -0.025 0.000 0.834 143 D CB -0.731 40.054 40.800 -0.026 0.000 0.956 143 D HN 0.174 nan 8.370 nan 0.000 0.448 144 T N 0.548 115.083 114.554 -0.032 0.000 2.759 144 T HA -0.122 4.222 4.350 -0.009 0.000 0.269 144 T C 1.947 176.623 174.700 -0.040 0.000 1.042 144 T CA 1.453 63.530 62.100 -0.039 0.000 1.140 144 T CB -0.274 68.570 68.868 -0.039 0.000 0.864 144 T HN 0.229 nan 8.240 nan 0.000 0.455 145 A N 1.351 124.151 122.820 -0.034 0.000 1.930 145 A HA -0.121 4.194 4.320 -0.009 0.000 0.217 145 A C 2.067 179.631 177.584 -0.034 0.000 1.175 145 A CA 1.989 54.006 52.037 -0.033 0.000 0.627 145 A CB -0.756 18.228 19.000 -0.028 0.000 0.815 145 A HN 0.529 nan 8.150 nan 0.000 0.443 146 D N -0.124 120.258 120.400 -0.029 0.000 2.084 146 D HA -0.134 4.501 4.640 -0.009 0.000 0.194 146 D C 1.739 178.025 176.300 -0.024 0.000 0.990 146 D CA 1.516 55.501 54.000 -0.025 0.000 0.826 146 D CB -0.215 40.573 40.800 -0.019 0.000 0.971 146 D HN 0.455 nan 8.370 nan 0.000 0.453 147 I N 0.104 120.657 120.570 -0.028 0.000 2.194 147 I HA -0.274 3.890 4.170 -0.009 0.000 0.246 147 I C 2.289 178.376 176.117 -0.050 0.000 1.093 147 I CA 0.835 62.120 61.300 -0.026 0.000 1.355 147 I CB -0.238 37.736 38.000 -0.042 0.000 1.046 147 I HN 0.173 nan 8.210 nan 0.000 0.413 148 L N -0.281 120.901 121.223 -0.068 0.000 2.141 148 L HA -0.162 4.173 4.340 -0.009 0.000 0.209 148 L C 2.569 179.390 176.870 -0.083 0.000 1.094 148 L CA 1.267 56.055 54.840 -0.085 0.000 0.763 148 L CB -0.822 41.198 42.059 -0.065 0.000 0.908 148 L HN 0.245 nan 8.230 nan 0.000 0.437 149 T N -0.049 114.467 114.554 -0.063 0.000 2.737 149 T HA -0.150 4.195 4.350 -0.009 0.000 0.265 149 T C 2.071 176.725 174.700 -0.077 0.000 1.038 149 T CA 1.285 63.347 62.100 -0.063 0.000 1.144 149 T CB -0.222 68.620 68.868 -0.044 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.434 150 A N 1.713 124.504 122.820 -0.048 0.000 1.865 150 A HA 0.066 4.380 4.320 -0.009 0.000 0.217 150 A C 2.681 180.166 177.584 -0.165 0.000 1.191 150 A CA 2.062 54.097 52.037 -0.003 0.000 0.623 150 A CB -1.294 17.772 19.000 0.110 0.000 0.826 150 A HN 0.510 nan 8.150 nan 0.000 0.444 151 A N -0.815 121.785 122.820 -0.366 0.000 1.908 151 A HA -0.149 4.166 4.320 -0.009 0.000 0.218 151 A C 2.523 179.856 177.584 -0.418 0.000 1.181 151 A CA 2.427 53.968 52.037 -0.826 0.000 0.627 151 A CB -1.049 17.682 19.000 -0.448 0.000 0.818 151 A HN 0.668 nan 8.150 nan 0.000 0.445 152 S N -0.825 114.744 115.700 -0.219 0.000 2.368 152 S HA -0.216 4.248 4.470 -0.009 0.000 0.225 152 S C 2.189 176.664 174.600 -0.208 0.000 1.030 152 S CA 1.668 59.769 58.200 -0.166 0.000 0.999 152 S CB -0.354 62.783 63.200 -0.106 0.000 0.844 152 S HN 0.575 nan 8.310 nan 0.000 0.459 153 R N 0.683 121.069 120.500 -0.190 0.000 2.091 153 R HA -0.090 4.244 4.340 -0.009 0.000 0.238 153 R C 1.751 177.897 176.300 -0.255 0.000 1.136 153 R CA 2.048 58.045 56.100 -0.171 0.000 0.959 153 R CB -0.395 29.841 30.300 -0.107 0.000 0.856 153 R HN 0.370 nan 8.270 nan 0.000 0.437 154 D N -0.395 119.786 120.400 -0.365 0.000 2.149 154 D HA -0.078 4.556 4.640 -0.009 0.000 0.201 154 D C 1.775 177.413 176.300 -1.103 0.000 0.972 154 D CA 0.837 54.430 54.000 -0.678 0.000 0.835 154 D CB 0.029 40.490 40.800 -0.565 0.000 0.966 154 D HN 0.173 nan 8.370 nan 0.000 0.476 155 L N 0.704 121.513 121.223 -0.691 0.000 2.056 155 L HA -0.148 4.186 4.340 -0.009 0.000 0.207 155 L C 1.775 178.487 176.870 -0.264 0.000 1.078 155 L CA 1.183 55.733 54.840 -0.482 0.000 0.749 155 L CB -0.129 41.739 42.059 -0.319 0.000 0.901 155 L HN -0.107 nan 8.230 nan 0.000 0.433 156 D N -0.551 119.718 120.400 -0.219 0.000 2.178 156 D HA -0.196 4.439 4.640 -0.009 0.000 0.202 156 D C 2.095 178.359 176.300 -0.060 0.000 0.974 156 D CA 0.901 54.835 54.000 -0.109 0.000 0.841 156 D CB -0.014 40.717 40.800 -0.114 0.000 0.953 156 D HN 0.244 nan 8.370 nan 0.000 0.478 157 K N -0.255 120.054 120.400 -0.151 0.000 2.057 157 K HA -0.112 4.202 4.320 -0.009 0.000 0.206 157 K C 1.829 178.407 176.600 -0.037 0.000 1.050 157 K CA 0.782 57.031 56.287 -0.063 0.000 0.935 157 K CB -0.059 32.349 32.500 -0.153 0.000 0.715 157 K HN -0.055 nan 8.250 nan 0.000 0.439 158 F N 1.470 121.226 119.950 -0.324 0.000 2.102 158 F HA -0.164 4.357 4.527 -0.009 0.000 0.298 158 F C 2.254 177.864 175.800 -0.317 0.000 1.105 158 F CA 0.529 58.167 58.000 -0.603 0.000 1.239 158 F CB -1.328 37.135 39.000 -0.896 0.000 0.991 158 F HN 0.067 nan 8.300 nan 0.000 0.474 159 L N -0.151 121.114 121.223 0.071 0.000 1.990 159 L HA -0.250 4.085 4.340 -0.009 0.000 0.213 159 L C 2.336 179.298 176.870 0.152 0.000 1.072 159 L CA 1.988 56.881 54.840 0.088 0.000 0.755 159 L CB -1.283 40.842 42.059 0.109 0.000 0.889 159 L HN 0.331 nan 8.230 nan 0.000 0.432 160 W N 0.121 121.416 121.300 -0.008 0.000 2.317 160 W HA -0.287 4.366 4.660 -0.011 0.000 0.318 160 W C 2.354 178.992 176.519 0.198 0.000 1.227 160 W CA 2.102 59.471 57.345 0.039 0.000 1.269 160 W CB -1.061 28.374 29.460 -0.041 0.000 1.155 160 W HN 0.229 nan 8.180 nan 0.000 0.484 161 F N 0.095 119.916 119.950 -0.215 0.000 2.126 161 F HA -0.272 4.250 4.527 -0.009 0.000 0.299 161 F C 2.372 178.079 175.800 -0.154 0.000 1.096 161 F CA 1.304 59.095 58.000 -0.348 0.000 1.255 161 F CB -0.512 38.463 39.000 -0.042 0.000 0.997 161 F HN -0.133 nan 8.300 nan 0.000 0.479 162 I N 0.270 120.925 120.570 0.143 0.000 2.113 162 I HA -0.296 3.868 4.170 -0.009 0.000 0.238 162 I C 2.218 178.355 176.117 0.033 0.000 1.070 162 I CA 1.521 62.850 61.300 0.049 0.000 1.332 162 I CB -0.621 37.347 38.000 -0.053 0.000 1.044 162 I HN 0.106 nan 8.210 nan 0.000 0.402 163 E N 0.525 120.762 120.200 0.061 0.000 2.171 163 E HA -0.202 4.143 4.350 -0.009 0.000 0.197 163 E C 2.206 178.846 176.600 0.065 0.000 0.997 163 E CA 1.503 57.950 56.400 0.077 0.000 0.810 163 E CB -0.094 29.680 29.700 0.123 0.000 0.738 163 E HN 0.373 nan 8.360 nan 0.000 0.467 164 S N 0.628 116.348 115.700 0.034 0.000 2.481 164 S HA -0.008 4.457 4.470 -0.009 0.000 0.231 164 S C 1.325 175.908 174.600 -0.029 0.000 0.996 164 S CA 0.312 58.512 58.200 0.001 0.000 0.942 164 S CB 0.027 63.156 63.200 -0.118 0.000 0.768 164 S HN 0.258 nan 8.310 nan 0.000 0.520 165 N N 0.871 119.549 118.700 -0.036 0.000 2.353 165 N HA 0.208 4.943 4.740 -0.009 0.000 0.185 165 N C -0.023 175.483 175.510 -0.006 0.000 1.098 165 N CA 0.175 53.199 53.050 -0.043 0.000 0.872 165 N CB 0.305 38.752 38.487 -0.067 0.000 0.970 165 N HN 0.397 nan 8.380 nan 0.000 0.467 166 I N 2.010 122.588 120.570 0.014 0.000 2.416 166 I HA 0.026 4.190 4.170 -0.009 0.000 0.288 166 I C 0.914 177.046 176.117 0.026 0.000 1.051 166 I CA -0.147 61.169 61.300 0.027 0.000 1.375 166 I CB 0.734 38.757 38.000 0.038 0.000 1.407 166 I HN -0.095 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.214 120.200 0.024 0.000 2.725 167 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 167 E CA 0.000 56.413 56.400 0.022 0.000 0.976 167 E CB 0.000 29.712 29.700 0.020 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440